methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate

C10H13ClO4S — CID 171893656

IUPACmethyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C(O)CCCl)s1
InChIInChI=1S/C10H13ClO4S/c1-15-10(14)8-3-2-7(16-8)9(13)6(12)4-5-11/h2-3,6,9,12-13H,4-5H2,1H3
InChIKeyPIAFDCKXZAYCJY-UHFFFAOYSA-N
MW264.73 g/mol
LogP1.56
Rot. Bonds5

About methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate

methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate (PubChem CID 171893656) has the molecular formula C10H13ClO4S and a molecular weight of 264.73 g/mol. Its IUPAC name is methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate
PubChem CID171893656
Molecular FormulaC10H13ClO4S
Molecular Weight264.73 g/mol
Exact Mass264.02
IUPAC Namemethyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C(O)CCCl)s1
InChIInChI=1S/C10H13ClO4S/c1-15-10(14)8-3-2-7(16-8)9(13)6(12)4-5-11/h2-3,6,9,12-13H,4-5H2,1H3
InChIKeyPIAFDCKXZAYCJY-UHFFFAOYSA-N
XLogP1.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate
CID 171882905
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate
CID 170831971
5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid
CID 171889802
5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid
CID 171861620
methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate
CID 171894353
methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171894263
methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171894350
ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate
CID 171901244
S-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875497
methyl 5-(5-methoxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 4072395
4-[5-(1,2-dihydroxy-4-sulfanylbutyl)thiophen-2-yl]-4-oxobutanoic acid
CID 171874976
ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate
CID 171856200

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate (CID 171893656) is methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate is COC(=O)c1ccc(C(O)C(O)CCCl)s1.
What is the InChIKey of methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate?
The InChIKey is PIAFDCKXZAYCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO4S/c1-15-10(14)8-3-2-7(16-8)9(13)6(12)4-5-11/h2-3,6,9,12-13H,4-5H2,1H3.
What are the key properties of methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate?
methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate has a molecular weight of 264.73 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate is sourced from PubChem (CID 171893656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).